2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 218425
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCO)c1ccccc1
• Canonical SMILES: OCCNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H17NO6/c21-7-6-20-18(24)11-25-13-8-14(22)19-15(23)10-16(26-17(19)9-13)12-4-2-1-3-5-12/h1-5,8-10,21-22H,6-7,11H2,(H,20,24)
• InChIKey: PDFILCWFUPIVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-(2-hydroxyethyl)acetamide

Database IDs

• PubChem SID: 164274335
• PubChem CID: 16408390

CALCULATED PROPERTIES

• Acid pKa: 8.548721
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3603784
• LogD (pH = 7.4): 1.3312213
• Log P: 1.3607633
• Molar Refractivity: 94.5111 cm^3
• Polarizability: 35.788273 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds